N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide

C25H34N2O3S — CID 56836103

IUPACN-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCN1CCCC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)CC3CC3)c2)C1
InChIInChI=1S/C25H34N2O3S/c1-27-15-6-13-25(20-27,18-21-7-3-2-4-8-21)23-9-5-10-24(17-23)30-16-14-26-31(28,29)19-22-11-12-22/h2-5,7-10,17,22,26H,6,11-16,18-20H2,1H3
InChIKeyDOQKGALNCBHDBJ-UHFFFAOYSA-N
MW442.63 g/mol
LogP3.60
Rot. Bonds10

About N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 56836103) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID56836103
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCN1CCCC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)CC3CC3)c2)C1
InChIInChI=1S/C25H34N2O3S/c1-27-15-6-13-25(20-27,18-21-7-3-2-4-8-21)23-9-5-10-24(17-23)30-16-14-26-31(28,29)19-22-11-12-22/h2-5,7-10,17,22,26H,6,11-16,18-20H2,1H3
InChIKeyDOQKGALNCBHDBJ-UHFFFAOYSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 56836103) is N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide is CN1CCCC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)CC3CC3)c2)C1.
What is the InChIKey of N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is DOQKGALNCBHDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-27-15-6-13-25(20-27,18-21-7-3-2-4-8-21)23-9-5-10-24(17-23)30-16-14-26-31(28,29)19-22-11-12-22/h2-5,7-10,17,22,26H,6,11-16,18-20H2,1H3.
What are the key properties of N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 442.63 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 56836103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).